[ Chemical clustering | Center | Re-order and Distance | Edit tree | Auto Close | Max Common Substructure | R-Group Decomposition ]

Available in the following product(s): ICM-Chemist | ICM-Chemist-Pro | ICM-VLS

Clustering is described in more detail in the Tables Clustering section of this manual. To undertake chemical clustering choose:

• Chemistry/Cluster Set

7.25.1 How to perform chemical clustering.

7.25.2 How to select representative centers from a tree.

7.25.3 How to reorder branches and change the distance of trees.

7.25.4 How to edit the tree - labels, spacing and coloring.

7.25.5 Auto Close Tree Mode

To make working with large cluster trees a little easier you can activate the auto close mode which will close downstream clusters and make them more compact.

To do this:

• Right click in white space on the cluster and choose Preferences.
• Select "Auto Close Clusters Downstream".

7.25.6 Calculate Maximum Common Substructure for Nodes

To calculate the Maximum Common Substructure (MCS) for nodes in a treee:

• Chemistry/Cluster Set
• Select the option Calculate Maximum Common Substructure for Nodes
• Hover over a node to view the MCS.
• Right click on a node and choose "Extract Maximum Common Substructure" to extract it to a table.

7.25.7 R Group Decomposition from Clustering Node

To perform R-group decomposition directly from a cluster node:

• Chemistry/Cluster Set
• Select the option Calculate Maximum Common Substructure for Nodes.
• Hover over a node to view the MCS.
• Right click on a node and choose "R-group decomposition for node".

The resulting table can be used for R-Group Enumeration or SAR.